INVESTIGADORES
BEN ALTABEF Aida
artículos
Título:
Gas- phase structure and vibrational properties of trifluoromethyl trifluoromethanesulfonate, CF3SO2OCF3
Autor/es:
M. E. TUTTOLOMONDO; P. E. ARGAÑARAZ; E. L. VARETTI; S. A. HAYES; D. A. WANN; H. E. ROBERTSON; D. W. H. RANKIN; A. BEN ALTABEF
Revista:
Eur. J. Inorg.Chem.
Editorial:
Wiley InterScience
Referencias:
Año: 2007 p. 1381 - 1387
ISSN:
1099-0682
Resumen:
Trifluoromethyl trifluoromethanesulfonate, CF3SO2OCF3,
has been synthesised and its gas-phase structure determined
from electron-diffraction data. This structural study was supported
by HF, MP2 and DFT (B3LYP and B1B95) calculations,
which revealed a strong dependence of the theoretical structure
on the polarisation of the basis set. Infrared spectra for
the gas and solid and a Raman spectrum for the liquid were
obtained, and the observed bands were assigned. The experimental
vibrational data, along with theoretical (B3LYP) force
constants, were used to define a scaled quantum mechanical
force field, which enabled reproduction of the measured frequencies
with a final root-mean-square deviation of 6 cm1.
obtained, and the observed bands were assigned. The experimental
vibrational data, along with theoretical (B3LYP) force
constants, were used to define a scaled quantum mechanical
force field, which enabled reproduction of the measured frequencies
with a final root-mean-square deviation of 6 cm1.
obtained, and the observed bands were assigned. The experimental
vibrational data, along with theoretical (B3LYP) force
constants, were used to define a scaled quantum mechanical
force field, which enabled reproduction of the measured frequencies
with a final root-mean-square deviation of 6 cm1.
obtained, and the observed bands were assigned. The experimental
vibrational data, along with theoretical (B3LYP) force
constants, were used to define a scaled quantum mechanical
force field, which enabled reproduction of the measured frequencies
with a final root-mean-square deviation of 6 cm1.
obtained, and the observed bands were assigned. The experimental
vibrational data, along with theoretical (B3LYP) force
constants, were used to define a scaled quantum mechanical
force field, which enabled reproduction of the measured frequencies
with a final root-mean-square deviation of 6 cm1.
obtained, and the observed bands were assigned. The experimental
vibrational data, along with theoretical (B3LYP) force
constants, were used to define a scaled quantum mechanical
force field, which enabled reproduction of the measured frequencies
with a final root-mean-square deviation of 6 cm1.
obtained, and the observed bands were assigned. The experimental
vibrational data, along with theoretical (B3LYP) force
constants, were used to define a scaled quantum mechanical
force field, which enabled reproduction of the measured frequencies
with a final root-mean-square deviation of 6 cm1.
obtained, and the observed bands were assigned. The experimental
vibrational data, along with theoretical (B3LYP) force
constants, were used to define a scaled quantum mechanical
force field, which enabled reproduction of the measured frequencies
with a final root-mean-square deviation of 6 cm1.
has been synthesised and its gas-phase structure determined
from electron-diffraction data. This structural study was supported
by HF, MP2 and DFT (B3LYP and B1B95) calculations,
which revealed a strong dependence of the theoretical structure
on the polarisation of the basis set. Infrared spectra for
the gas and solid and a Raman spectrum for the liquid were
obtained, and the observed bands were assigned. The experimental
vibrational data, along with theoretical (B3LYP) force
constants, were used to define a scaled quantum mechanical
force field, which enabled reproduction of the measured frequencies
with a final root-mean-square deviation of 6 cm1.
obtained, and the observed bands were assigned. The experimental
vibrational data, along with theoretical (B3LYP) force
constants, were used to define a scaled quantum mechanical
force field, which enabled reproduction of the measured frequencies
with a final root-mean-square deviation of 6 cm1.
obtained, and the observed bands were assigned. The experimental
vibrational data, along with theoretical (B3LYP) force
constants, were used to define a scaled quantum mechanical
force field, which enabled reproduction of the measured frequencies
with a final root-mean-square deviation of 6 cm1.
obtained, and the observed bands were assigned. The experimental
vibrational data, along with theoretical (B3LYP) force
constants, were used to define a scaled quantum mechanical
force field, which enabled reproduction of the measured frequencies
with a final root-mean-square deviation of 6 cm1.
obtained, and the observed bands were assigned. The experimental
vibrational data, along with theoretical (B3LYP) force
constants, were used to define a scaled quantum mechanical
force field, which enabled reproduction of the measured frequencies
with a final root-mean-square deviation of 6 cm1.
obtained, and the observed bands were assigned. The experimental
vibrational data, along with theoretical (B3LYP) force
constants, were used to define a scaled quantum mechanical
force field, which enabled reproduction of the measured frequencies
with a final root-mean-square deviation of 6 cm1.
obtained, and the observed bands were assigned. The experimental
vibrational data, along with theoretical (B3LYP) force
constants, were used to define a scaled quantum mechanical
force field, which enabled reproduction of the measured frequencies
with a final root-mean-square deviation of 6 cm1.
obtained, and the observed bands were assigned. The experimental
vibrational data, along with theoretical (B3LYP) force
constants, were used to define a scaled quantum mechanical
force field, which enabled reproduction of the measured frequencies
with a final root-mean-square deviation of 6 cm1.
has been synthesised and its gas-phase structure determined
from electron-diffraction data. This structural study was supported
by HF, MP2 and DFT (B3LYP and B1B95) calculations,
which revealed a strong dependence of the theoretical structure
on the polarisation of the basis set. Infrared spectra for
the gas and solid and a Raman spectrum for the liquid were
obtained, and the observed bands were assigned. The experimental
vibrational data, along with theoretical (B3LYP) force
constants, were used to define a scaled quantum mechanical
force field, which enabled reproduction of the measured frequencies
with a final root-mean-square deviation of 6 cm1.
obtained, and the observed bands were assigned. The experimental
vibrational data, along with theoretical (B3LYP) force
constants, were used to define a scaled quantum mechanical
force field, which enabled reproduction of the measured frequencies
with a final root-mean-square deviation of 6 cm1.
obtained, and the observed bands were assigned. The experimental
vibrational data, along with theoretical (B3LYP) force
constants, were used to define a scaled quantum mechanical
force field, which enabled reproduction of the measured frequencies
with a final root-mean-square deviation of 6 cm1.
obtained, and the observed bands were assigned. The experimental
vibrational data, along with theoretical (B3LYP) force
constants, were used to define a scaled quantum mechanical
force field, which enabled reproduction of the measured frequencies
with a final root-mean-square deviation of 6 cm1.
obtained, and the observed bands were assigned. The experimental
vibrational data, along with theoretical (B3LYP) force
constants, were used to define a scaled quantum mechanical
force field, which enabled reproduction of the measured frequencies
with a final root-mean-square deviation of 6 cm1.
obtained, and the observed bands were assigned. The experimental
vibrational data, along with theoretical (B3LYP) force
constants, were used to define a scaled quantum mechanical
force field, which enabled reproduction of the measured frequencies
with a final root-mean-square deviation of 6 cm1.
obtained, and the observed bands were assigned. The experimental
vibrational data, along with theoretical (B3LYP) force
constants, were used to define a scaled quantum mechanical
force field, which enabled reproduction of the measured frequencies
with a final root-mean-square deviation of 6 cm1.
obtained, and the observed bands were assigned. The experimental
vibrational data, along with theoretical (B3LYP) force
constants, were used to define a scaled quantum mechanical
force field, which enabled reproduction of the measured frequencies
with a final root-mean-square deviation of 6 cm1.
has been synthesised and its gas-phase structure determined
from electron-diffraction data. This structural study was supported
by HF, MP2 and DFT (B3LYP and B1B95) calculations,
which revealed a strong dependence of the theoretical structure
on the polarisation of the basis set. Infrared spectra for
the gas and solid and a Raman spectrum for the liquid were
obtained, and the observed bands were assigned. The experimental
vibrational data, along with theoretical (B3LYP) force
constants, were used to define a scaled quantum mechanical
force field, which enabled reproduction of the measured frequencies
with a final root-mean-square deviation of 6 cm1.
obtained, and the observed bands were assigned. The experimental
vibrational data, along with theoretical (B3LYP) force
constants, were used to define a scaled quantum mechanical
force field, which enabled reproduction of the measured frequencies
with a final root-mean-square deviation of 6 cm1.
obtained, and the observed bands were assigned. The experimental
vibrational data, along with theoretical (B3LYP) force
constants, were used to define a scaled quantum mechanical
force field, which enabled reproduction of the measured frequencies
with a final root-mean-square deviation of 6 cm1.
obtained, and the observed bands were assigned. The experimental
vibrational data, along with theoretical (B3LYP) force
constants, were used to define a scaled quantum mechanical
force field, which enabled reproduction of the measured frequencies
with a final root-mean-square deviation of 6 cm1.
obtained, and the observed bands were assigned. The experimental
vibrational data, along with theoretical (B3LYP) force
constants, were used to define a scaled quantum mechanical
force field, which enabled reproduction of the measured frequencies
with a final root-mean-square deviation of 6 cm1.
obtained, and the observed bands were assigned. The experimental
vibrational data, along with theoretical (B3LYP) force
constants, were used to define a scaled quantum mechanical
force field, which enabled reproduction of the measured frequencies
with a final root-mean-square deviation of 6 cm1.
obtained, and the observed bands were assigned. The experimental
vibrational data, along with theoretical (B3LYP) force
constants, were used to define a scaled quantum mechanical
force field, which enabled reproduction of the measured frequencies
with a final root-mean-square deviation of 6 cm1.
obtained, and the observed bands were assigned. The experimental
vibrational data, along with theoretical (B3LYP) force
constants, were used to define a scaled quantum mechanical
force field, which enabled reproduction of the measured frequencies
with a final root-mean-square deviation of 6 cm1.
has been synthesised and its gas-phase structure determined
from electron-diffraction data. This structural study was supported
by HF, MP2 and DFT (B3LYP and B1B95) calculations,
which revealed a strong dependence of the theoretical structure
on the polarisation of the basis set. Infrared spectra for
the gas and solid and a Raman spectrum for the liquid were
obtained, and the observed bands were assigned. The experimental
vibrational data, along with theoretical (B3LYP) force
constants, were used to define a scaled quantum mechanical
force field, which enabled reproduction of the measured frequencies
with a final root-mean-square deviation of 6 cm1.
obtained, and the observed bands were assigned. The experimental
vibrational data, along with theoretical (B3LYP) force
constants, were used to define a scaled quantum mechanical
force field, which enabled reproduction of the measured frequencies
with a final root-mean-square deviation of 6 cm1.
obtained, and the observed bands were assigned. The experimental
vibrational data, along with theoretical (B3LYP) force
constants, were used to define a scaled quantum mechanical
force field, which enabled reproduction of the measured frequencies
with a final root-mean-square deviation of 6 cm1.
obtained, and the observed bands were assigned. The experimental
vibrational data, along with theoretical (B3LYP) force
constants, were used to define a scaled quantum mechanical
force field, which enabled reproduction of the measured frequencies
with a final root-mean-square deviation of 6 cm1.
obtained, and the observed bands were assigned. The experimental
vibrational data, along with theoretical (B3LYP) force
constants, were used to define a scaled quantum mechanical
force field, which enabled reproduction of the measured frequencies
with a final root-mean-square deviation of 6 cm1.
obtained, and the observed bands were assigned. The experimental
vibrational data, along with theoretical (B3LYP) force
constants, were used to define a scaled quantum mechanical
force field, which enabled reproduction of the measured frequencies
with a final root-mean-square deviation of 6 cm1.
obtained, and the observed bands were assigned. The experimental
vibrational data, along with theoretical (B3LYP) force
constants, were used to define a scaled quantum mechanical
force field, which enabled reproduction of the measured frequencies
with a final root-mean-square deviation of 6 cm1.
obtained, and the observed bands were assigned. The experimental
vibrational data, along with theoretical (B3LYP) force
constants, were used to define a scaled quantum mechanical
force field, which enabled reproduction of the measured frequencies
with a final root-mean-square deviation of 6 cm1.
has been synthesised and its gas-phase structure determined
from electron-diffraction data. This structural study was supported
by HF, MP2 and DFT (B3LYP and B1B95) calculations,
which revealed a strong dependence of the theoretical structure
on the polarisation of the basis set. Infrared spectra for
the gas and solid and a Raman spectrum for the liquid were
obtained, and the observed bands were assigned. The experimental
vibrational data, along with theoretical (B3LYP) force
constants, were used to define a scaled quantum mechanical
force field, which enabled reproduction of the measured frequencies
with a final root-mean-square deviation of 6 cm1.
obtained, and the observed bands were assigned. The experimental
vibrational data, along with theoretical (B3LYP) force
constants, were used to define a scaled quantum mechanical
force field, which enabled reproduction of the measured frequencies
with a final root-mean-square deviation of 6 cm1.
obtained, and the observed bands were assigned. The experimental
vibrational data, along with theoretical (B3LYP) force
constants, were used to define a scaled quantum mechanical
force field, which enabled reproduction of the measured frequencies
with a final root-mean-square deviation of 6 cm1.
obtained, and the observed bands were assigned. The experimental
vibrational data, along with theoretical (B3LYP) force
constants, were used to define a scaled quantum mechanical
force field, which enabled reproduction of the measured frequencies
with a final root-mean-square deviation of 6 cm1.
obtained, and the observed bands were assigned. The experimental
vibrational data, along with theoretical (B3LYP) force
constants, were used to define a scaled quantum mechanical
force field, which enabled reproduction of the measured frequencies
with a final root-mean-square deviation of 6 cm1.
obtained, and the observed bands were assigned. The experimental
vibrational data, along with theoretical (B3LYP) force
constants, were used to define a scaled quantum mechanical
force field, which enabled reproduction of the measured frequencies
with a final root-mean-square deviation of 6 cm1.
obtained, and the observed bands were assigned. The experimental
vibrational data, along with theoretical (B3LYP) force
constants, were used to define a scaled quantum mechanical
force field, which enabled reproduction of the measured frequencies
with a final root-mean-square deviation of 6 cm1.
obtained, and the observed bands were assigned. The experimental
vibrational data, along with theoretical (B3LYP) force
constants, were used to define a scaled quantum mechanical
force field, which enabled reproduction of the measured frequencies
with a final root-mean-square deviation of 6 cm1.
has been synthesised and its gas-phase structure determined
from electron-diffraction data. This structural study was supported
by HF, MP2 and DFT (B3LYP and B1B95) calculations,
which revealed a strong dependence of the theoretical structure
on the polarisation of the basis set. Infrared spectra for
the gas and solid and a Raman spectrum for the liquid were
obtained, and the observed bands were assigned. The experimental
vibrational data, along with theoretical (B3LYP) force
constants, were used to define a scaled quantum mechanical
force field, which enabled reproduction of the measured frequencies
with a final root-mean-square deviation of 6 cm1.
obtained, and the observed bands were assigned. The experimental
vibrational data, along with theoretical (B3LYP) force
constants, were used to define a scaled quantum mechanical
force field, which enabled reproduction of the measured frequencies
with a final root-mean-square deviation of 6 cm1.
obtained, and the observed bands were assigned. The experimental
vibrational data, along with theoretical (B3LYP) force
constants, were used to define a scaled quantum mechanical
force field, which enabled reproduction of the measured frequencies
with a final root-mean-square deviation of 6 cm1.
obtained, and the observed bands were assigned. The experimental
vibrational data, along with theoretical (B3LYP) force
constants, were used to define a scaled quantum mechanical
force field, which enabled reproduction of the measured frequencies
with a final root-mean-square deviation of 6 cm1.
obtained, and the observed bands were assigned. The experimental
vibrational data, along with theoretical (B3LYP) force
constants, were used to define a scaled quantum mechanical
force field, which enabled reproduction of the measured frequencies
with a final root-mean-square deviation of 6 cm1.
obtained, and the observed bands were assigned. The experimental
vibrational data, along with theoretical (B3LYP) force
constants, were used to define a scaled quantum mechanical
force field, which enabled reproduction of the measured frequencies
with a final root-mean-square deviation of 6 cm1.
obtained, and the observed bands were assigned. The experimental
vibrational data, along with theoretical (B3LYP) force
constants, were used to define a scaled quantum mechanical
force field, which enabled reproduction of the measured frequencies
with a final root-mean-square deviation of 6 cm1.
obtained, and the observed bands were assigned. The experimental
vibrational data, along with theoretical (B3LYP) force
constants, were used to define a scaled quantum mechanical
force field, which enabled reproduction of the measured frequencies
with a final root-mean-square deviation of 6 cm1.
3SO2OCF3,
has been synthesised and its gas-phase structure determined
from electron-diffraction data. This structural study was supported
by HF, MP2 and DFT (B3LYP and B1B95) calculations,
which revealed a strong dependence of the theoretical structure
on the polarisation of the basis set. Infrared spectra for
the gas and solid and a Raman spectrum for the liquid were
obtained, and the observed bands were assigned. The experimental
vibrational data, along with theoretical (B3LYP) force
constants, were used to define a scaled quantum mechanical
force field, which enabled reproduction of the measured frequencies
with a final root-mean-square deviation of 6 cm1.
obtained, and the observed bands were assigned. The experimental
vibrational data, along with theoretical (B3LYP) force
constants, were used to define a scaled quantum mechanical
force field, which enabled reproduction of the measured frequencies
with a final root-mean-square deviation of 6 cm1.
obtained, and the observed bands were assigned. The experimental
vibrational data, along with theoretical (B3LYP) force
constants, were used to define a scaled quantum mechanical
force field, which enabled reproduction of the measured frequencies
with a final root-mean-square deviation of 6 cm1.
obtained, and the observed bands were assigned. The experimental
vibrational data, along with theoretical (B3LYP) force
constants, were used to define a scaled quantum mechanical
force field, which enabled reproduction of the measured frequencies
with a final root-mean-square deviation of 6 cm1.
obtained, and the observed bands were assigned. The experimental
vibrational data, along with theoretical (B3LYP) force
constants, were used to define a scaled quantum mechanical
force field, which enabled reproduction of the measured frequencies
with a final root-mean-square deviation of 6 cm1.
obtained, and the observed bands were assigned. The experimental
vibrational data, along with theoretical (B3LYP) force
constants, were used to define a scaled quantum mechanical
force field, which enabled reproduction of the measured frequencies
with a final root-mean-square deviation of 6 cm1.
obtained, and the observed bands were assigned. The experimental
vibrational data, along with theoretical (B3LYP) force
constants, were used to define a scaled quantum mechanical
force field, which enabled reproduction of the measured frequencies
with a final root-mean-square deviation of 6 cm1.
obtained, and the observed bands were assigned. The experimental
vibrational data, along with theoretical (B3LYP) force
constants, were used to define a scaled quantum mechanical
force field, which enabled reproduction of the measured frequencies
with a final root-mean-square deviation of 6 cm1.